6-(1H-indol-4-yl)-4-(4-methylpiperazin-1-yl)quinazoline

• ChemBase ID: 381817
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H21N5/c1-25-9-11-26(12-10-25)21-18-13-15(5-6-20(18)23-14-24-21)16-3-2-4-19-17(16)7-8-22-19/h2-8,13-14,22H,9-12H2,1H3
• InChIKey: AEWJTEKVJBVFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-indol-4-yl)-4-(4-methylpiperazin-1-yl)quinazoline
• IUPAC Traditional name: 6-(1H-indol-4-yl)-4-(4-methylpiperazin-1-yl)quinazoline
• Synonyms: 6-(1H-indol-4-yl)-4-(4-methylpiperazin-1-yl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.290836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6096586
• LogD (pH = 7.4): 3.3132463
• Log P: 3.720671
• Molar Refractivity: 105.8154 cm^3
• Polarizability: 43.549133 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.43
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2